CHEBI:215620 - Carbamidocyclophane V

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Carbamidocyclophane V
ChEBI ID CHEBI:215620
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C37H53Cl4NO6
Net Charge 0
Average Mass 749.630
Monoisotopic Mass 747.26270
InChI InChI=1S/C37H53Cl4NO6/c1-22-9-3-5-11-26(14-8-16-33(40)41)35-30(45)20-27(21-31(35)46)36(48-37(42)47)23(2)10-4-6-12-25(13-7-15-32(38)39)34-28(43)18-24(17-22)19-29(34)44/h18-23,25-26,32-33,36,43-46H,3-17H2,1-2H3,(H2,42,47)/t22-,23-,25+,26+,36+/m0/s1
InChIKey VIRGUKOCQNXUQX-KFCUGCEISA-N
SMILES ClC(Cl)CCC[C@@H]1C2=C(O)C=C([C@H](OC(=O)N)[C@H](CCCC[C@H](CCCC(Cl)Cl)C3=C(C=C(C[C@H](CCCC1)C)C=C3O)O)C)C=C2O
Metabolite of Species Details
Cylindrospermum stagnale BEA 0605B (NCBI:txid2712154) See: PubMed
ChEBI Ontology
Outgoing Carbamidocyclophane V (CHEBI:215620) is a phenols (CHEBI:33853)
IUPAC Name
[(2R,3S,8R,14S,19R)-8,19-bis(4,4-dichlorobutyl)-10,21,24,26-tetrahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate